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PDB 1rkq-1s7f »
1rs4 »
Chlorine in PDB 1rs4: Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide
Enzymatic activity of Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide
All present enzymatic activity of Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide:
4.1.2.25;
4.1.2.25;
Protein crystallography data
The structure of Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide, PDB code: 1rs4
was solved by
W.J.Sanders,
V.L.Nienaber,
C.G.Lerner,
J.O.Mccall,
S.M.Merrick,
S.J.Swanson,
J.E.Harlan,
V.S.Stoll,
G.F.Stamper,
S.F.Betz,
K.R.Condroski,
R.P.Meadows,
J.M.Severin,
K.A.Walter,
P.Magdalinos,
C.G.Jakob,
R.Wagner,
B.A.Beutel,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 19.27 / 2.70 |
| Space group | I 4 2 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 60.947, 60.947, 123.689, 90.00, 90.00, 90.00 |
| R / Rfree (%) | n/a / n/a |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide
(pdb code 1rs4). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide, PDB code: 1rs4:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide, PDB code: 1rs4:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 1rs4
Go back to
Chlorine Binding Sites List in 1rs4
Chlorine binding site 1 out
of 2 in the Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 1rs4
Go back to
Chlorine Binding Sites List in 1rs4
Chlorine binding site 2 out
of 2 in the Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Dhna, 7,8-Dihydroneopterin Aldolase Complexed with 3-(5-Amino-7- Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)- Benzamide within 5.0Å range:
|
Reference:
W.J.Sanders,
V.L.Nienaber,
C.G.Lerner,
J.O.Mccall,
S.M.Merrick,
S.J.Swanson,
J.E.Harlan,
V.S.Stoll,
G.F.Stamper,
S.F.Betz,
K.R.Condroski,
R.P.Meadows,
J.M.Severin,
K.A.Walter,
P.Magdalinos,
C.G.Jakob,
R.Wagner,
B.A.Beutel.
Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using Crystalead High-Throughput X-Ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem. V. 47 1709 2004.
ISSN: ISSN 0022-2623
PubMed: 15027862
DOI: 10.1021/JM030497Y
Page generated: Sat Dec 12 08:48:17 2020
ISSN: ISSN 0022-2623
PubMed: 15027862
DOI: 10.1021/JM030497Y
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